2-Isopropoxyphenylboronic acid

HCID 5084099

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Basic information

CAS: 138008-97-6
Standard SMILES: CC(C)Oc1ccccc1B(O)O
InChIKey: XDMKBIIRBDPSOE-UHFFFAOYSA-N
Molecular formula: C9H13BO3
Average molar mass: 180.01 g/mol
Monoisotopic mass: 180.09577468

Names & identifiers

Preferred name: 2-Isopropoxyphenylboronic acid
IUPAC: (2-propan-2-yloxyphenyl)boronic acid
English name: 2-ISOPROPOXYPHENYLBORONIC ACID
Molecular formula: C9H13BO3
Molecular weight: 180.01

Names & synonyms

2-Isopropoxyphenylboronic acid138008-97-6DTXSID80408161RefChem:262337DTXCID30359013696-268-7(2-Isopropoxyphenyl)boronic acid(2-propan-2-yloxyphenyl)boronic AcidMFCD034270502-ISOPROPOXYBENZENEBORONIC ACIDBoronic acid, B-[2-(1-methylethoxy)phenyl]-2-Isopoxybenzeneboronic acid

Show more names

AKOS BRN-03662-Isopropoxybenzeneboronic2-Isopoxybenzenboronic acid2-IsopropoxyphenylboronicaciIsopropoxybenzeneboronic acid2-Isopropoxybenzeneboronic acid 95%2-Isopropoxyphenylboronic acid ,95%

Boronic acid, [2-(1-methylethoxy)phenyl]-2-(PROPAN-2-YLOXY)PHENYLBORONIC ACIDBoronic acid, [2-(1-methSCHEMBL5224692-isopropoxylphenylboronic acid(2-Isopropoxyphenyl)boronicacid2-isopropoxyphenyl boronic acid2-isopropyloxyphenylboronic acid

Database identifiers

CAS: 138008-97-6
PubChem CID: 5084099
DTXSID: DTXSID80408161
EC Number: 696-268-7
Nikkaji: J2.508.428D

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 30 · 30-35 °C (lit.)
Boiling point: 199 °C · 199 °C (lit.)
Density: 1.075 g/mL · 1.075 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D >1.5090(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 8.67 · 8.67±0.58(Predicted)
color: White to off-white
InChI: 1S/C9H13BO3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7,11-12H,1-2H3
InChIKey: XDMKBIIRBDPSOE-UHFFFAOYSA-N
SMILES: CC(C)Oc1ccccc1B(O)O
CAS DataBase Reference: 138008 · 138008-97-6
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2931900090 · 2931900090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a